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IFLAB-ZINC05258115

 MMsINC code: MMs02087218
Type: Ionized
Formula: C18H29N4O3+
SMILES:   O=C(Nc1cc(ccc1C)C)CC([NH2+]CCN1CC[NH2+]CC1)C(=O)[O-]
InChI:   InChI=1/C18H28N4O3/c1-13-3-4-14(2)15(11-13)21-17(23)12-16(18(24)25)20-7-10-22-8-5-19-6-9-22/h3-4,11,16,19-20H,5-10,12H2,1-2H3,(H,21,23)(H,24,25)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.455 g/mol  logS: -1.8914  SlogP: -2.80706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520237  Sterimol/B1: 2.18761  Sterimol/B2: 2.29297  Sterimol/B3: 4.70119
  Sterimol/B4: 10.8744  Sterimol/L: 17.2982 
 
 Surface and Volume Properties
  Accessible surface: 657.422  Positive charged surface: 485.711  Negative charged surface: 171.711  Volume: 352.75
  Hydrophobic surface: 489.231  Hydrophilic surface: 168.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02087217
IFLAB-ZINC05258115